CAS 28543-07-9: Theaflavin 3′-gallate
Description:Theaflavin 3′-gallate is a polyphenolic compound primarily derived from the oxidation of catechins found in tea leaves, particularly black tea. It is one of the major theaflavins, which are formed during the fermentation process of tea. This compound is characterized by its yellow to orange color and is known for its antioxidant properties, which contribute to various health benefits associated with tea consumption. Theaflavin 3′-gallate exhibits a complex structure that includes a galloyl group, enhancing its stability and bioactivity. It has been studied for its potential effects on cardiovascular health, anti-inflammatory properties, and its role in metabolic regulation. Additionally, it may possess antimicrobial properties, making it of interest in food preservation and health-related applications. The compound is soluble in organic solvents and has limited solubility in water, which can influence its bioavailability. Overall, theaflavin 3′-gallate represents a significant area of research in the field of functional foods and natural products.
Formula:C36H28O16
InChI:InChI=1S/C36H28O16/c37-14-5-20(39)18-10-26(45)34(50-27(18)7-14)12-1-16-17(9-25(44)33(48)30(16)32(47)24(43)2-12)35-29(11-19-21(40)6-15(38)8-28(19)51-35)52-36(49)13-3-22(41)31(46)23(42)4-13/h1-9,26,29,34-35,37-42,44-46,48H,10-11H2,(H,43,47)/t26-,29-,34-,35-/m1/s1
InChI key:InChIKey=GPLOTACQBREROW-WQLSNUALSA-N
SMILES:O=C(OC1CC=2C(O)=CC(O)=CC2OC1C=3C=C(O)C(O)=C4C(=O)C(O)=CC(=CC43)C5OC=6C=C(O)C=C(O)C6CC5O)C7=CC(O)=C(O)C(O)=C7
- Synonyms:
- 5H-Benzocyclohepten-5-one, 3,4,6-trihydroxy-1,8-bis(3α,5,7-trihydroxy-2α-chromanyl)-, monogallate
- Benzoic acid, 3,4,5-trihydroxy-, (2R,3R)-2-[8-[(2R,3R)-3,4-dihydro-3,5,7-trihydroxy-2H-1-benzopyran-2-yl]-3,4,6-trihydroxy-5-oxo-5H-benzocyclohepten-1-yl]-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester
- Benzoic acid, 3,4,5-trihydroxy-, 2-[8-(3,4-dihydro-3,5,7-trihydroxy-2H-1-benzopyran-2-yl)-3,4,6-trihydroxy-5-oxo-5H-benzocyclohepten-1-yl]-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester, [2R-[2α(2R*,3R*),3α]]-
- Gallic acid, monoester with 3,4,6-trihydroxy-1,8-bis(3α,5,7-trihydroxy-2α-chromanyl)-5H-benzocyclohepten-5-one
- Theaflavin 2B
- Theaflavin monogallate B
- Theaflavin-3'-Gallate
- Theaflavin-3′-O-gallate